Non-magnetic impurities to induce magnetism in -PbO crystal structure

Abstract

A new route to d0 magnetism is established with the help of the first-principles methods. Non-magnetic elements in groups 13 and 14 of the periodic table are found to act as the magnetic centers upon embedding in polycrystalline -PbO structure. Thus, the local magnetic moment is generated on the impurity site ( and for elements in groups 13 and 14, respectively) due to p orbitals partially filled with electrons whose on-site spin ordering is governed by the first Hund's rule. The magnetic interactions between impurities are controlled by occupation of the p orbitals so that antiferromagnetic (AFM) ordering occurs between impurities of while ferromagnetic (FM) ordering occurs between impurities possessing . With respect to the strength of the magnetic interactions, the atomic radius of impurity is found to be a key element to tune the wave function tails of localized electrons: with the reduction of the atomic radius, the on-site stability of the spin-polarized state grows while losing in the long-range order interactions. However, it has been shown that a suppression of the long-range order interactions can be compensated by higher impurity concentration that is allowed by the shift of the solubility limit to higher magnitude. © 2013 EPLA.